1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea

C23H27N7O4S — CID 69081530

IUPAC1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)cc(C3(S(=O)(=O)c4ncc[nH]4)CC3)n2)cc1
InChIInChI=1S/C23H27N7O4S/c1-15-14-34-12-11-30(15)19-13-18(23(7-8-23)35(32,33)22-25-9-10-26-22)28-20(29-19)16-3-5-17(6-4-16)27-21(31)24-2/h3-6,9-10,13,15H,7-8,11-12,14H2,1-2H3,(H,25,26)(H2,24,27,31)
InChIKeyHAPKJGMKEZWZMI-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 69081530) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID69081530
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)cc(C3(S(=O)(=O)c4ncc[nH]4)CC3)n2)cc1
InChIInChI=1S/C23H27N7O4S/c1-15-14-34-12-11-30(15)19-13-18(23(7-8-23)35(32,33)22-25-9-10-26-22)28-20(29-19)16-3-5-17(6-4-16)27-21(31)24-2/h3-6,9-10,13,15H,7-8,11-12,14H2,1-2H3,(H,25,26)(H2,24,27,31)
InChIKeyHAPKJGMKEZWZMI-UHFFFAOYSA-N
XLogP2.31
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea (CID 69081530) is 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)cc(C3(S(=O)(=O)c4ncc[nH]4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is HAPKJGMKEZWZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-15-14-34-12-11-30(15)19-13-18(23(7-8-23)35(32,33)22-25-9-10-26-22)28-20(29-19)16-3-5-17(6-4-16)27-21(31)24-2/h3-6,9-10,13,15H,7-8,11-12,14H2,1-2H3,(H,25,26)(H2,24,27,31).
What are the key properties of 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 497.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 69081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).